N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 519928
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCOc1nonc1C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCOc1nonc1C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)12-15-5-7-19(12)11(4)13(20)16-6-8-21-14-10(3)17-22-18-14/h5,7,9,11H,6,8H2,1-4H3,(H,16,20)
• InChIKey: CUYYWNFLROQUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.479146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0834583
• LogD (pH = 7.4): 0.7346168
• Log P: 0.8672423
• 摩尔折射率: 80.6768 cm^3
• 极化性: 30.253569 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.05
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7